[(3aR,4S,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate
| Internal ID | af2f31b0-0357-4e8d-b1af-8add179c302c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4S,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate |
| SMILES (Canonical) | CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(C)(C(C)OC(=O)C)O)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C/C/1=C\[C@H]2[C@@H]([C@H](C/C(=C\CC1)/C)OC(=O)[C@](C)([C@@H](C)OC(=O)C)O)C(=C)C(=O)O2 |
| InChI | InChI=1S/C22H30O7/c1-12-8-7-9-13(2)11-18(19-14(3)20(24)28-17(19)10-12)29-21(25)22(6,26)15(4)27-16(5)23/h9-10,15,17-19,26H,3,7-8,11H2,1-2,4-6H3/b12-10+,13-9-/t15-,17+,18+,19+,22+/m1/s1 |
| InChI Key | YVJSZKDPVQXXIH-UDOGWOHPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b2844fb0-8658-11ee-b2ff-2b44faa0faad.jpg "2D Structure of [(3aR,4S,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.79% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.07% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.89% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.69% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.35% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.59% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.35% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.26% | 97.79% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.14% | 94.08% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.53% | 98.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.46% | 90.93% |
| CHEMBL5028 | O14672 | ADAM10 | 80.81% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163042161 |
| LOTUS | LTS0193355 |
| wikiData | Q105365448 |